1-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 500351
• 分子式: C22H36N2O2
• 平均质量: 360.53344
• 单一同位素质量: 360.2776784
• SMILES: N1(CC(CN2CCOCC2)(C)C)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)CC(CN1CCOCC1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H36N2O2/c1-22(2,18-24-12-14-26-15-13-24)17-23-10-8-20(9-11-23)21(25)16-19-6-4-3-5-7-19/h3-7,20-21,25H,8-18H2,1-2H3
• InChIKey: XAZLALOTEBWLIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[2,2-dimethyl-3-(4-morpholinyl)propyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1714116
• LogD (pH = 7.4): 0.68371105
• Log P: 2.8735101
• 摩尔折射率: 108.2865 cm^3
• 极化性: 42.639576 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7